MMsINC Database Search


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MMsINC code: MMs02798378

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C1(O)CCN(CC1)C(=O)Cc1cccnc1

InChI:

InChI=1/C19H22N2O3/c1-24-17-6-4-16(5-7-17)19(23)8-11-21(12-9-19)18(22)13-15-3-2-10-20-14-15/h2-7,10,14,23H,8-9,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6433 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.39647	SlogP: 2.45437	Reactive groups: 0

Topological Properties
Globularity: 0.0557622	Sterimol/B1: 2.55338	Sterimol/B2: 3.15772	Sterimol/B3: 4.1828
Sterimol/B4: 6.70189	Sterimol/L: 18.8611

Surface and Volume Properties
Accessible surface: 583.321	Positive charged surface: 424.82	Negative charged surface: 158.5	Volume: 320.5
Hydrophobic surface: 504.542	Hydrophilic surface: 78.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.